4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate

C28H29N3O2 — CID 176553228

IUPAC4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate
SMILESC(/C=C/c1ccnc2[nH]ncc12)=C(c1ccccc1)c1ccccc1.CC1CC1.COC=O
InChIInChI=1S/C22H17N3.C4H8.C2H4O2/c1-3-8-17(9-4-1)20(18-10-5-2-6-11-18)13-7-12-19-14-15-23-22-21(19)16-24-25-22;1-4-2-3-4;1-4-2-3/h1-16H,(H,23,24,25);4H,2-3H2,1H3;2H,1H3/b12-7+;;
InChIKeyHYUZNMFQFXGXND-CURPJKDSSA-N
MW439.56 g/mol
LogP6.31
Rot. Bonds5

About 4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate

4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate (PubChem CID 176553228) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate.

Molecular Properties

Compound Name4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate
PubChem CID176553228
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate
SMILESC(/C=C/c1ccnc2[nH]ncc12)=C(c1ccccc1)c1ccccc1.CC1CC1.COC=O
InChIInChI=1S/C22H17N3.C4H8.C2H4O2/c1-3-8-17(9-4-1)20(18-10-5-2-6-11-18)13-7-12-19-14-15-23-22-21(19)16-24-25-22;1-4-2-3-4;1-4-2-3/h1-16H,(H,23,24,25);4H,2-3H2,1H3;2H,1H3/b12-7+;;
InChIKeyHYUZNMFQFXGXND-CURPJKDSSA-N
XLogP6.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate with MolForge

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Related Compounds

5-phenyl-1H-pyrazolo[3,4-b]pyridin-3-amine
CID 6539528
Pyrazolopyridine deriv. 9
CID 6539533
N-(5-phenyl-2H-pyrazolo[3,4-b]pyridin-3-yl)butanamide
CID 6539535
n-[4-(3-Amino-1h-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-n'-(3-methylphenyl)urea
CID 11646161
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea
CID 11660744
1-[4-(3-amino-1H-pyrazolo[3,4-b]pyrid-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 11710567
2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]pent-4-yn-1-amine
CID 57969765
4-Phenyl-1H-pyrazolo[3,4-b]pyridin-3-ylamine
CID 2764173
2-methyl-N-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl}propanamide
CID 6539536
Pyrazolopyridine deriv. 24
CID 6539548
1-ethyl-3-(5-phenyl-2H-pyrazolo[3,4-b]pyridin-3-yl)urea
CID 6539538
4-(2-phenylpyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridine
CID 137640071

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate?
The IUPAC name of 4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate (CID 176553228) is 4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate.
What is the SMILES notation for 4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate?
The canonical SMILES for 4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate is C(/C=C/c1ccnc2[nH]ncc12)=C(c1ccccc1)c1ccccc1.CC1CC1.COC=O.
What is the InChIKey of 4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate?
The InChIKey is HYUZNMFQFXGXND-CURPJKDSSA-N. The full InChI is InChI=1S/C22H17N3.C4H8.C2H4O2/c1-3-8-17(9-4-1)20(18-10-5-2-6-11-18)13-7-12-19-14-15-23-22-21(19)16-24-25-22;1-4-2-3-4;1-4-2-3/h1-16H,(H,23,24,25);4H,2-3H2,1H3;2H,1H3/b12-7+;;.
What are the key properties of 4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate?
4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate has a molecular weight of 439.56 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-1H-pyrazolo[3,4-b]pyridine;methylcyclopropane;methyl formate is sourced from PubChem (CID 176553228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).